1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 599562
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1c(noc1CCC(=O)N1CC(c2cc(ncn2)O)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-17-11-16(21-13-22-17)15-7-4-10-25(12-15)19(27)9-8-18-23-20(24-28-18)14-5-2-1-3-6-14/h1-3,5-6,11,13,15H,4,7-10,12H2,(H,21,22,26)
• InChIKey: ORDVMFRHZFYBMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: 6-{1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7293837
• LogD (pH = 7.4): 2.7293663
• Log P: 2.7293866
• Molar Refractivity: 114.2272 cm^3
• Polarizability: 39.35854 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -3.09
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5